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Fluorine in PDB 6ngm: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngm was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.97 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.864, 110.701, 164.584, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.7

Other elements in 6ngm:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6ngm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ngm

Go back to Fluorine Binding Sites List in 6ngm
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.7
occ:1.00
 F13 A:KMD803 0.0 0.7 1.0
C13 A:KMD803 1.3 94.2 1.0
C12 A:KMD803 2.4 82.6 1.0
C14 A:KMD803 2.4 87.8 1.0
CBD A:HEM801 3.1 44.6 1.0
C2D A:HEM801 3.2 42.8 1.0
CZ A:PHE584 3.2 38.3 1.0
SD A:MET570 3.3 55.1 1.0
C3D A:HEM801 3.3 45.4 1.0
CMD A:HEM801 3.6 35.5 1.0
C11 A:KMD803 3.6 68.6 1.0
C15 A:KMD803 3.6 82.9 1.0
CE1 A:PHE584 3.6 41.1 1.0
C1D A:HEM801 3.7 42.6 1.0
CAD A:HEM801 3.8 41.0 1.0
C4D A:HEM801 3.9 41.8 1.0
CG2 A:VAL567 3.9 41.4 1.0
CG1 A:VAL567 3.9 41.9 1.0
ND A:HEM801 4.1 35.7 1.0
C16 A:KMD803 4.1 75.6 1.0
CB A:VAL567 4.1 40.9 1.0
CE2 A:PHE584 4.4 39.1 1.0
CGD A:HEM801 4.4 64.0 1.0
CHD A:HEM801 4.5 43.6 1.0
CG A:MET570 4.6 57.5 1.0
CHA A:HEM801 4.7 34.1 1.0
CE A:MET570 4.7 58.8 1.0
C09 A:KMD803 4.8 59.2 1.0
O2D A:HEM801 4.9 78.7 1.0
C17 A:KMD803 4.9 87.7 1.0

Fluorine binding site 2 out of 2 in 6ngm

Go back to Fluorine Binding Sites List in 6ngm
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:85.0
occ:1.00
 F13 B:KMD803 0.0 85.0 1.0
C13 B:KMD803 1.3 81.1 1.0
C12 B:KMD803 2.4 74.1 1.0
C14 B:KMD803 2.4 82.5 1.0
SD B:MET570 2.7 53.4 1.0
CBD B:HEM801 3.1 45.6 1.0
CZ B:PHE584 3.6 36.0 1.0
C11 B:KMD803 3.6 61.9 1.0
C15 B:KMD803 3.6 82.5 1.0
C3D B:HEM801 3.7 44.6 1.0
C2D B:HEM801 3.7 39.2 1.0
CG1 B:VAL567 3.7 36.5 1.0
CAD B:HEM801 3.9 41.1 1.0
CG2 B:VAL567 4.0 33.6 1.0
CMD B:HEM801 4.0 37.0 1.0
CE B:MET570 4.1 35.6 1.0
CG B:MET570 4.1 48.6 1.0
CE1 B:PHE584 4.1 33.4 1.0
C16 B:KMD803 4.1 73.7 1.0
CB B:VAL567 4.2 32.7 1.0
C4D B:HEM801 4.3 42.8 1.0
CGD B:HEM801 4.3 61.3 1.0
C1D B:HEM801 4.3 38.4 1.0
ND B:HEM801 4.6 36.6 1.0
CE2 B:PHE584 4.7 37.4 1.0
O2D B:HEM801 4.8 72.9 1.0
C09 B:KMD803 4.9 53.0 1.0
C17 B:KMD803 4.9 89.3 1.0
CHA B:HEM801 5.0 36.8 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Thu Aug 1 22:41:09 2024

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